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Man Pages


Manual Reference Pages  -  SC_MOINTSTRANSFORMFACTORY (3)

NAME

sc::MOIntsTransformFactory - MOIntsTransformFactory is a factory that produces MOIntsTransform objects.

CONTENTS

Synopsis

SYNOPSIS

#include <transform_factory.h>

Inherits sc::SavableState.

    Public Types

    enumStoreMethod{mem_posix=0,posix=1,mem_mpi=2,mpi=3,mem_only=4} Describes the method of storing transformed MO integrals.

    Public Member Functions

    MOIntsTransformFactory (StateIn &)    
MOIntsTransformFactory (const Ref< Integral > &integral, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2=0, const Ref< MOIndexSpace > &space3=0, const Ref< MOIndexSpace > &space4=0)    
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.     void set_spaces (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2=0, const Ref< MOIndexSpace > &space3=0, const Ref< MOIndexSpace > &space4=0)
Sets the orbital spaces.     void set_top_mole (const Ref< MolecularEnergy > &top_mole)
Specifies the top-level MolecularEnergy object to use for checkpointing.     void set_ints_method (const StoreMethod method)
Sets the method of storing transformed MO integrals. Default method is mem_posix.     void set_file_prefix (const std::string &prefix)
Sets the name of the file to hold the integrals.     void set_debug (int debug)    
void set_dynamic (bool dynamic)    
void set_print_percent (double print_percent)    
void set_memory (size_t nbytes)    
Ref< Integral > integral () const
Returns the Integral factory.     const StoreMethod ints_method () const
Returns the method of storing transformed MO integrals.     const std::string file_prefix () const
Sets the name of the file to hold the integrals.     const int debug () const    
const bool dynamic () const    
const double print_percent () const    
const size_t memory () const    
Ref< MOIndexSpace > space1 () const
Returns MOIndexSpace object 1.     Ref< MOIndexSpace > space2 () const
Returns MOIndexSpace object 2.     Ref< MOIndexSpace > space3 () const
Returns MOIndexSpace object 3.     Ref< MOIndexSpace > space4 () const
Returns MOIndexSpace object 4.     Ref< TwoBodyMOIntsTransform > twobody_transform_13 (const std::string &id)
Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored in qs blocks for each pr.     Ref< TwoBodyMOIntsTransform > twobody_transform_12 (const std::string &id)
Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored in rs blocks for each pq.

    Additional Inherited Members

Detailed Description

MOIntsTransformFactory is a factory that produces MOIntsTransform objects.

Member Function Documentation

void sc::MOIntsTransformFactory::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::MOINTSTRANSFORMFACTORY (3) Sun Apr 3 2016

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